1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene

C15H14BrNO5 — CID 8864507

IUPAC1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
SMILESCOc1cc(Br)c(COc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C15H14BrNO5/c1-20-14-7-10(13(16)8-15(14)21-2)9-22-12-5-3-11(4-6-12)17(18)19/h3-8H,9H2,1-2H3
InChIKeyFHNUPBUJAQIZHL-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.95
Rot. Bonds6

About 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene

1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene (PubChem CID 8864507) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
PubChem CID8864507
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
SMILESCOc1cc(Br)c(COc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C15H14BrNO5/c1-20-14-7-10(13(16)8-15(14)21-2)9-22-12-5-3-11(4-6-12)17(18)19/h3-8H,9H2,1-2H3
InChIKeyFHNUPBUJAQIZHL-UHFFFAOYSA-N
XLogP3.95
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
2-[(3-bromo-5-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 81314082
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66533102
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 66534611
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
3-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzaldehyde
CID 9368529
1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 65325750

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene?
The IUPAC name of 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene (CID 8864507) is 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene is COc1cc(Br)c(COc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene?
The InChIKey is FHNUPBUJAQIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-20-14-7-10(13(16)8-15(14)21-2)9-22-12-5-3-11(4-6-12)17(18)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene?
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene has a molecular weight of 368.18 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene is sourced from PubChem (CID 8864507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).